USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0941 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.225 K(o=-0.23,f=-1.3) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -154:sc= 0.0583 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.894 -4.782 -10.078 1.00 0.00 N ATOM 2 CA GLY A 1 -4.817 -4.151 -8.725 1.00 0.00 C ATOM 3 C GLY A 1 -3.594 -3.229 -8.644 1.00 0.00 C ATOM 4 O GLY A 1 -2.972 -2.919 -9.644 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.740 -4.437 -10.574 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.046 -4.533 -10.626 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.950 -5.816 -9.976 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.725 -3.582 -8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.752 -4.923 -7.958 1.00 0.00 H new ATOM 10 N CYS A 2 -3.248 -2.787 -7.461 1.00 0.00 N ATOM 11 CA CYS A 2 -2.067 -1.882 -7.312 1.00 0.00 C ATOM 12 C CYS A 2 -1.069 -2.466 -6.301 1.00 0.00 C ATOM 13 O CYS A 2 -0.639 -1.794 -5.380 1.00 0.00 O ATOM 14 CB CYS A 2 -2.643 -0.557 -6.806 1.00 0.00 C ATOM 15 SG CYS A 2 -3.523 0.271 -8.154 1.00 0.00 S ATOM 0 H CYS A 2 -3.732 -3.013 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.523 -1.756 -8.248 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.321 -0.738 -5.972 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.842 0.082 -6.434 1.00 0.00 H new ATOM 20 N LEU A 3 -0.690 -3.710 -6.471 1.00 0.00 N ATOM 21 CA LEU A 3 0.286 -4.334 -5.526 1.00 0.00 C ATOM 22 C LEU A 3 1.717 -4.076 -6.011 1.00 0.00 C ATOM 23 O LEU A 3 2.186 -4.691 -6.951 1.00 0.00 O ATOM 24 CB LEU A 3 -0.032 -5.832 -5.535 1.00 0.00 C ATOM 25 CG LEU A 3 0.238 -6.417 -4.146 1.00 0.00 C ATOM 26 CD1 LEU A 3 -1.028 -7.100 -3.623 1.00 0.00 C ATOM 27 CD2 LEU A 3 1.374 -7.441 -4.234 1.00 0.00 C ATOM 0 H LEU A 3 -1.014 -4.319 -7.223 1.00 0.00 H new ATOM 0 HA LEU A 3 0.209 -3.920 -4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.074 -5.992 -5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.579 -6.340 -6.281 1.00 0.00 H new ATOM 0 HG LEU A 3 0.524 -5.616 -3.465 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.835 -7.516 -2.634 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.835 -6.370 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.317 -7.901 -4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.566 -7.857 -3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.090 -8.242 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.276 -6.953 -4.604 1.00 0.00 H new ATOM 39 N GLY A 4 2.406 -3.161 -5.380 1.00 0.00 N ATOM 40 CA GLY A 4 3.805 -2.841 -5.798 1.00 0.00 C ATOM 41 C GLY A 4 4.002 -1.318 -5.836 1.00 0.00 C ATOM 42 O GLY A 4 5.119 -0.836 -5.821 1.00 0.00 O ATOM 0 H GLY A 4 2.059 -2.619 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.514 -3.291 -5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.007 -3.268 -6.780 1.00 0.00 H new ATOM 46 N ASP A 5 2.927 -0.560 -5.883 1.00 0.00 N ATOM 47 CA ASP A 5 3.042 0.933 -5.918 1.00 0.00 C ATOM 48 C ASP A 5 3.889 1.428 -4.741 1.00 0.00 C ATOM 49 O ASP A 5 3.574 1.179 -3.595 1.00 0.00 O ATOM 50 CB ASP A 5 1.604 1.443 -5.792 1.00 0.00 C ATOM 51 CG ASP A 5 0.971 1.548 -7.181 1.00 0.00 C ATOM 52 OD1 ASP A 5 0.487 0.539 -7.668 1.00 0.00 O ATOM 53 OD2 ASP A 5 0.980 2.636 -7.735 1.00 0.00 O ATOM 0 H ASP A 5 1.971 -0.916 -5.899 1.00 0.00 H new ATOM 0 HA ASP A 5 3.525 1.288 -6.829 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.021 0.767 -5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.595 2.417 -5.303 1.00 0.00 H new ATOM 58 N LYS A 6 4.963 2.120 -5.015 1.00 0.00 N ATOM 59 CA LYS A 6 5.836 2.623 -3.907 1.00 0.00 C ATOM 60 C LYS A 6 5.161 3.786 -3.170 1.00 0.00 C ATOM 61 O LYS A 6 4.518 4.626 -3.773 1.00 0.00 O ATOM 62 CB LYS A 6 7.127 3.095 -4.584 1.00 0.00 C ATOM 63 CG LYS A 6 7.784 1.923 -5.321 1.00 0.00 C ATOM 64 CD LYS A 6 7.937 2.269 -6.805 1.00 0.00 C ATOM 65 CE LYS A 6 7.923 0.982 -7.637 1.00 0.00 C ATOM 66 NZ LYS A 6 9.355 0.594 -7.781 1.00 0.00 N ATOM 0 H LYS A 6 5.276 2.360 -5.956 1.00 0.00 H new ATOM 0 HA LYS A 6 6.027 1.849 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.908 3.900 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.813 3.499 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.760 1.707 -4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.178 1.024 -5.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.127 2.927 -7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.869 2.810 -6.969 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.351 0.198 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.460 1.147 -8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.423 -0.280 -8.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.874 1.355 -8.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.768 0.436 -6.840 1.00 0.00 H new ATOM 80 N CYS A 7 5.308 3.837 -1.869 1.00 0.00 N ATOM 81 CA CYS A 7 4.685 4.943 -1.074 1.00 0.00 C ATOM 82 C CYS A 7 5.276 6.297 -1.498 1.00 0.00 C ATOM 83 O CYS A 7 6.456 6.406 -1.778 1.00 0.00 O ATOM 84 CB CYS A 7 5.033 4.626 0.386 1.00 0.00 C ATOM 85 SG CYS A 7 3.599 4.956 1.443 1.00 0.00 S ATOM 0 H CYS A 7 5.835 3.158 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 7 3.608 5.010 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.333 3.582 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.880 5.231 0.707 1.00 0.00 H new ATOM 90 N ASP A 8 4.463 7.324 -1.556 1.00 0.00 N ATOM 91 CA ASP A 8 4.975 8.667 -1.974 1.00 0.00 C ATOM 92 C ASP A 8 5.064 9.614 -0.767 1.00 0.00 C ATOM 93 O ASP A 8 6.143 10.012 -0.367 1.00 0.00 O ATOM 94 CB ASP A 8 3.959 9.181 -3.003 1.00 0.00 C ATOM 95 CG ASP A 8 4.434 10.522 -3.567 1.00 0.00 C ATOM 96 OD1 ASP A 8 5.372 10.515 -4.346 1.00 0.00 O ATOM 97 OD2 ASP A 8 3.855 11.533 -3.207 1.00 0.00 O ATOM 0 H ASP A 8 3.468 7.291 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 8 5.980 8.610 -2.393 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.844 8.456 -3.809 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.981 9.297 -2.537 1.00 0.00 H new ATOM 102 N TYR A 9 3.945 9.982 -0.187 1.00 0.00 N ATOM 103 CA TYR A 9 3.976 10.906 0.990 1.00 0.00 C ATOM 104 C TYR A 9 2.925 10.486 2.024 1.00 0.00 C ATOM 105 O TYR A 9 3.250 10.164 3.152 1.00 0.00 O ATOM 106 CB TYR A 9 3.654 12.293 0.419 1.00 0.00 C ATOM 107 CG TYR A 9 4.752 13.264 0.788 1.00 0.00 C ATOM 108 CD1 TYR A 9 4.717 13.925 2.023 1.00 0.00 C ATOM 109 CD2 TYR A 9 5.807 13.504 -0.103 1.00 0.00 C ATOM 110 CE1 TYR A 9 5.733 14.824 2.366 1.00 0.00 C ATOM 111 CE2 TYR A 9 6.823 14.403 0.242 1.00 0.00 C ATOM 112 CZ TYR A 9 6.787 15.063 1.476 1.00 0.00 C ATOM 113 OH TYR A 9 7.788 15.950 1.816 1.00 0.00 O ATOM 0 H TYR A 9 3.014 9.683 -0.478 1.00 0.00 H new ATOM 0 HA TYR A 9 4.940 10.893 1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.555 12.236 -0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.699 12.644 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.905 13.740 2.711 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.836 12.996 -1.055 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.704 15.334 3.318 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.636 14.588 -0.445 1.00 0.00 H new ATOM 0 HH TYR A 9 8.442 15.999 1.088 1.00 0.00 H new ATOM 123 N ASN A 10 1.672 10.481 1.645 1.00 0.00 N ATOM 124 CA ASN A 10 0.593 10.073 2.596 1.00 0.00 C ATOM 125 C ASN A 10 0.213 8.608 2.358 1.00 0.00 C ATOM 126 O ASN A 10 -0.104 7.883 3.282 1.00 0.00 O ATOM 127 CB ASN A 10 -0.593 10.990 2.280 1.00 0.00 C ATOM 128 CG ASN A 10 -0.789 11.989 3.422 1.00 0.00 C ATOM 129 OD1 ASN A 10 -1.324 11.646 4.458 1.00 0.00 O ATOM 130 ND2 ASN A 10 -0.378 13.219 3.277 1.00 0.00 N ATOM 0 H ASN A 10 1.348 10.743 0.714 1.00 0.00 H new ATOM 0 HA ASN A 10 0.906 10.161 3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.415 11.522 1.345 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.497 10.397 2.143 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.506 13.892 4.033 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.071 13.508 2.408 1.00 0.00 H new ATOM 137 N ASN A 11 0.246 8.172 1.121 1.00 0.00 N ATOM 138 CA ASN A 11 -0.109 6.755 0.803 1.00 0.00 C ATOM 139 C ASN A 11 0.308 6.422 -0.635 1.00 0.00 C ATOM 140 O ASN A 11 1.175 5.600 -0.861 1.00 0.00 O ATOM 141 CB ASN A 11 -1.633 6.673 0.960 1.00 0.00 C ATOM 142 CG ASN A 11 -2.026 5.282 1.466 1.00 0.00 C ATOM 143 OD1 ASN A 11 -2.648 4.518 0.755 1.00 0.00 O ATOM 144 ND2 ASN A 11 -1.688 4.918 2.675 1.00 0.00 N ATOM 0 H ASN A 11 0.505 8.741 0.315 1.00 0.00 H new ATOM 0 HA ASN A 11 0.399 6.045 1.456 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.978 7.435 1.659 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.118 6.873 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.946 3.994 3.020 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.166 5.558 3.273 1.00 0.00 H new ATOM 151 N GLY A 12 -0.300 7.058 -1.606 1.00 0.00 N ATOM 152 CA GLY A 12 0.058 6.784 -3.030 1.00 0.00 C ATOM 153 C GLY A 12 -0.376 5.364 -3.412 1.00 0.00 C ATOM 154 O GLY A 12 0.294 4.689 -4.171 1.00 0.00 O ATOM 0 H GLY A 12 -1.031 7.757 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.427 7.510 -3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.133 6.896 -3.172 1.00 0.00 H new ATOM 158 N CYS A 13 -1.492 4.910 -2.894 1.00 0.00 N ATOM 159 CA CYS A 13 -1.977 3.535 -3.225 1.00 0.00 C ATOM 160 C CYS A 13 -3.363 3.606 -3.875 1.00 0.00 C ATOM 161 O CYS A 13 -3.921 4.673 -4.057 1.00 0.00 O ATOM 162 CB CYS A 13 -2.065 2.799 -1.884 1.00 0.00 C ATOM 163 SG CYS A 13 -0.487 2.923 -1.004 1.00 0.00 S ATOM 0 H CYS A 13 -2.089 5.435 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.313 3.029 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.864 3.226 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.316 1.752 -2.051 1.00 0.00 H new ATOM 168 N CYS A 14 -3.926 2.475 -4.215 1.00 0.00 N ATOM 169 CA CYS A 14 -5.282 2.468 -4.841 1.00 0.00 C ATOM 170 C CYS A 14 -6.345 2.137 -3.788 1.00 0.00 C ATOM 171 O CYS A 14 -6.033 1.878 -2.640 1.00 0.00 O ATOM 172 CB CYS A 14 -5.222 1.376 -5.910 1.00 0.00 C ATOM 173 SG CYS A 14 -4.240 1.961 -7.313 1.00 0.00 S ATOM 0 H CYS A 14 -3.505 1.555 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.547 3.436 -5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.780 0.470 -5.495 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.229 1.118 -6.239 1.00 0.00 H new ATOM 178 N SER A 15 -7.599 2.147 -4.169 1.00 0.00 N ATOM 179 CA SER A 15 -8.686 1.833 -3.189 1.00 0.00 C ATOM 180 C SER A 15 -8.539 0.395 -2.674 1.00 0.00 C ATOM 181 O SER A 15 -8.490 -0.547 -3.444 1.00 0.00 O ATOM 182 CB SER A 15 -9.991 1.996 -3.971 1.00 0.00 C ATOM 183 OG SER A 15 -10.312 3.378 -4.067 1.00 0.00 O ATOM 0 H SER A 15 -7.917 2.359 -5.115 1.00 0.00 H new ATOM 0 HA SER A 15 -8.654 2.485 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.888 1.565 -4.967 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.797 1.457 -3.472 1.00 0.00 H new ATOM 0 HG SER A 15 -11.147 3.486 -4.569 1.00 0.00 H new ATOM 189 N GLY A 16 -8.462 0.225 -1.377 1.00 0.00 N ATOM 190 CA GLY A 16 -8.312 -1.145 -0.797 1.00 0.00 C ATOM 191 C GLY A 16 -6.824 -1.515 -0.680 1.00 0.00 C ATOM 192 O GLY A 16 -6.485 -2.664 -0.480 1.00 0.00 O ATOM 0 H GLY A 16 -8.497 0.980 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.782 -1.185 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.826 -1.872 -1.426 1.00 0.00 H new ATOM 196 N TYR A 17 -5.934 -0.555 -0.802 1.00 0.00 N ATOM 197 CA TYR A 17 -4.475 -0.860 -0.696 1.00 0.00 C ATOM 198 C TYR A 17 -3.807 0.070 0.324 1.00 0.00 C ATOM 199 O TYR A 17 -3.891 1.280 0.222 1.00 0.00 O ATOM 200 CB TYR A 17 -3.915 -0.608 -2.099 1.00 0.00 C ATOM 201 CG TYR A 17 -3.991 -1.882 -2.906 1.00 0.00 C ATOM 202 CD1 TYR A 17 -5.209 -2.284 -3.466 1.00 0.00 C ATOM 203 CD2 TYR A 17 -2.846 -2.665 -3.086 1.00 0.00 C ATOM 204 CE1 TYR A 17 -5.282 -3.469 -4.207 1.00 0.00 C ATOM 205 CE2 TYR A 17 -2.917 -3.848 -3.827 1.00 0.00 C ATOM 206 CZ TYR A 17 -4.135 -4.252 -4.387 1.00 0.00 C ATOM 207 OH TYR A 17 -4.206 -5.423 -5.116 1.00 0.00 O ATOM 0 H TYR A 17 -6.159 0.426 -0.970 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.292 -1.880 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -4.481 0.182 -2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.882 -0.267 -2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.093 -1.679 -3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.907 -2.355 -2.652 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.222 -3.779 -4.639 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.032 -4.451 -3.968 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.322 -5.844 -5.145 1.00 0.00 H new ATOM 217 N VAL A 18 -3.136 -0.491 1.302 1.00 0.00 N ATOM 218 CA VAL A 18 -2.447 0.354 2.332 1.00 0.00 C ATOM 219 C VAL A 18 -0.941 0.388 2.044 1.00 0.00 C ATOM 220 O VAL A 18 -0.415 -0.472 1.364 1.00 0.00 O ATOM 221 CB VAL A 18 -2.712 -0.322 3.686 1.00 0.00 C ATOM 222 CG1 VAL A 18 -2.446 0.677 4.815 1.00 0.00 C ATOM 223 CG2 VAL A 18 -4.169 -0.796 3.770 1.00 0.00 C ATOM 0 H VAL A 18 -3.035 -1.498 1.432 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.813 1.381 2.325 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.050 -1.182 3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.634 0.198 5.776 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.408 1.008 4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.106 1.537 4.703 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.341 -1.273 4.735 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.837 0.059 3.663 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.365 -1.511 2.971 1.00 0.00 H new ATOM 233 N CYS A 19 -0.245 1.367 2.562 1.00 0.00 N ATOM 234 CA CYS A 19 1.229 1.449 2.320 1.00 0.00 C ATOM 235 C CYS A 19 1.976 0.598 3.350 1.00 0.00 C ATOM 236 O CYS A 19 1.928 0.859 4.538 1.00 0.00 O ATOM 237 CB CYS A 19 1.590 2.929 2.474 1.00 0.00 C ATOM 238 SG CYS A 19 2.259 3.543 0.908 1.00 0.00 S ATOM 0 H CYS A 19 -0.631 2.112 3.141 1.00 0.00 H new ATOM 0 HA CYS A 19 1.505 1.074 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.708 3.504 2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.322 3.056 3.271 1.00 0.00 H new ATOM 243 N SER A 20 2.662 -0.422 2.900 1.00 0.00 N ATOM 244 CA SER A 20 3.412 -1.299 3.846 1.00 0.00 C ATOM 245 C SER A 20 4.686 -0.602 4.326 1.00 0.00 C ATOM 246 O SER A 20 5.489 -0.145 3.536 1.00 0.00 O ATOM 247 CB SER A 20 3.762 -2.555 3.046 1.00 0.00 C ATOM 248 OG SER A 20 3.333 -3.702 3.766 1.00 0.00 O ATOM 0 H SER A 20 2.734 -0.685 1.917 1.00 0.00 H new ATOM 0 HA SER A 20 2.824 -1.533 4.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.281 -2.524 2.068 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.837 -2.602 2.871 1.00 0.00 H new ATOM 0 HG SER A 20 3.882 -4.473 3.511 1.00 0.00 H new ATOM 254 N ARG A 21 4.880 -0.527 5.618 1.00 0.00 N ATOM 255 CA ARG A 21 6.112 0.127 6.156 1.00 0.00 C ATOM 256 C ARG A 21 7.298 -0.852 6.106 1.00 0.00 C ATOM 257 O ARG A 21 8.439 -0.463 6.273 1.00 0.00 O ATOM 258 CB ARG A 21 5.772 0.512 7.602 1.00 0.00 C ATOM 259 CG ARG A 21 5.674 -0.744 8.477 1.00 0.00 C ATOM 260 CD ARG A 21 4.605 -0.536 9.555 1.00 0.00 C ATOM 261 NE ARG A 21 3.338 -1.032 8.946 1.00 0.00 N ATOM 262 CZ ARG A 21 2.202 -0.461 9.243 1.00 0.00 C ATOM 263 NH1 ARG A 21 1.758 0.528 8.513 1.00 0.00 N ATOM 264 NH2 ARG A 21 1.509 -0.880 10.270 1.00 0.00 N ATOM 0 H ARG A 21 4.239 -0.890 6.324 1.00 0.00 H new ATOM 0 HA ARG A 21 6.404 1.000 5.572 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.537 1.180 7.997 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.828 1.057 7.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.423 -1.609 7.863 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.638 -0.952 8.941 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.848 -1.088 10.463 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.524 0.515 9.832 1.00 0.00 H new ATOM 0 HE ARG A 21 3.359 -1.818 8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.299 0.853 7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.871 0.974 8.745 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.856 -1.652 10.839 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.621 -0.434 10.502 1.00 0.00 H new ATOM 278 N THR A 22 7.034 -2.118 5.872 1.00 0.00 N ATOM 279 CA THR A 22 8.137 -3.125 5.805 1.00 0.00 C ATOM 280 C THR A 22 8.653 -3.243 4.364 1.00 0.00 C ATOM 281 O THR A 22 9.846 -3.250 4.126 1.00 0.00 O ATOM 282 CB THR A 22 7.498 -4.445 6.258 1.00 0.00 C ATOM 283 OG1 THR A 22 6.826 -4.250 7.497 1.00 0.00 O ATOM 284 CG2 THR A 22 8.578 -5.514 6.427 1.00 0.00 C ATOM 0 H THR A 22 6.098 -2.495 5.724 1.00 0.00 H new ATOM 0 HA THR A 22 8.988 -2.851 6.428 1.00 0.00 H new ATOM 0 HB THR A 22 6.783 -4.773 5.503 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.417 -5.093 7.784 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.118 -6.448 6.749 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.088 -5.669 5.476 1.00 0.00 H new ATOM 0 HG23 THR A 22 9.299 -5.188 7.177 1.00 0.00 H new ATOM 292 N TRP A 23 7.761 -3.336 3.405 1.00 0.00 N ATOM 293 CA TRP A 23 8.194 -3.456 1.974 1.00 0.00 C ATOM 294 C TRP A 23 8.156 -2.088 1.272 1.00 0.00 C ATOM 295 O TRP A 23 8.664 -1.939 0.175 1.00 0.00 O ATOM 296 CB TRP A 23 7.192 -4.402 1.305 1.00 0.00 C ATOM 297 CG TRP A 23 6.897 -5.588 2.173 1.00 0.00 C ATOM 298 CD1 TRP A 23 5.658 -6.067 2.427 1.00 0.00 C ATOM 299 CD2 TRP A 23 7.827 -6.454 2.888 1.00 0.00 C ATOM 300 NE1 TRP A 23 5.766 -7.167 3.259 1.00 0.00 N ATOM 301 CE2 TRP A 23 7.082 -7.446 3.571 1.00 0.00 C ATOM 302 CE3 TRP A 23 9.228 -6.475 3.012 1.00 0.00 C ATOM 303 CZ2 TRP A 23 7.706 -8.422 4.348 1.00 0.00 C ATOM 304 CZ3 TRP A 23 9.859 -7.456 3.793 1.00 0.00 C ATOM 305 CH2 TRP A 23 9.100 -8.428 4.460 1.00 0.00 C ATOM 0 H TRP A 23 6.752 -3.334 3.551 1.00 0.00 H new ATOM 0 HA TRP A 23 9.217 -3.828 1.910 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.267 -3.865 1.094 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.591 -4.739 0.348 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.735 -5.658 2.043 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.970 -7.706 3.600 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.822 -5.731 2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.116 -9.168 4.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.935 -7.462 3.881 1.00 0.00 H new ATOM 0 HH2 TRP A 23 9.591 -9.180 5.059 1.00 0.00 H new ATOM 316 N LYS A 24 7.558 -1.094 1.892 1.00 0.00 N ATOM 317 CA LYS A 24 7.475 0.272 1.281 1.00 0.00 C ATOM 318 C LYS A 24 6.607 0.284 0.008 1.00 0.00 C ATOM 319 O LYS A 24 6.731 1.170 -0.817 1.00 0.00 O ATOM 320 CB LYS A 24 8.922 0.672 0.962 1.00 0.00 C ATOM 321 CG LYS A 24 9.248 1.989 1.667 1.00 0.00 C ATOM 322 CD LYS A 24 10.662 1.927 2.249 1.00 0.00 C ATOM 323 CE LYS A 24 10.685 2.622 3.615 1.00 0.00 C ATOM 324 NZ LYS A 24 12.073 3.150 3.761 1.00 0.00 N ATOM 0 H LYS A 24 7.118 -1.175 2.809 1.00 0.00 H new ATOM 0 HA LYS A 24 7.000 0.975 1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.608 -0.109 1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.053 0.780 -0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.170 2.818 0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.525 2.176 2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.979 0.889 2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.367 2.410 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.951 3.426 3.660 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.443 1.924 4.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.164 3.639 4.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.750 2.362 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.273 3.817 2.989 1.00 0.00 H new ATOM 338 N TRP A 25 5.710 -0.666 -0.151 1.00 0.00 N ATOM 339 CA TRP A 25 4.830 -0.662 -1.364 1.00 0.00 C ATOM 340 C TRP A 25 3.363 -0.871 -0.948 1.00 0.00 C ATOM 341 O TRP A 25 3.077 -1.424 0.097 1.00 0.00 O ATOM 342 CB TRP A 25 5.374 -1.781 -2.289 1.00 0.00 C ATOM 343 CG TRP A 25 4.609 -3.070 -2.148 1.00 0.00 C ATOM 344 CD1 TRP A 25 3.284 -3.226 -2.369 1.00 0.00 C ATOM 345 CD2 TRP A 25 5.115 -4.392 -1.800 1.00 0.00 C ATOM 346 NE1 TRP A 25 2.940 -4.544 -2.138 1.00 0.00 N ATOM 347 CE2 TRP A 25 4.034 -5.303 -1.792 1.00 0.00 C ATOM 348 CE3 TRP A 25 6.390 -4.880 -1.482 1.00 0.00 C ATOM 349 CZ2 TRP A 25 4.211 -6.650 -1.480 1.00 0.00 C ATOM 350 CZ3 TRP A 25 6.574 -6.237 -1.169 1.00 0.00 C ATOM 351 CH2 TRP A 25 5.487 -7.119 -1.167 1.00 0.00 C ATOM 0 H TRP A 25 5.552 -1.435 0.500 1.00 0.00 H new ATOM 0 HA TRP A 25 4.847 0.288 -1.898 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.327 -1.446 -3.325 1.00 0.00 H new ATOM 0 HB3 TRP A 25 6.425 -1.959 -2.059 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.604 -2.446 -2.677 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.991 -4.910 -2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 25 7.236 -4.209 -1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.368 -7.325 -1.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 7.561 -6.602 -0.928 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.636 -8.161 -0.924 1.00 0.00 H new ATOM 362 N CYS A 26 2.437 -0.413 -1.756 1.00 0.00 N ATOM 363 CA CYS A 26 0.986 -0.559 -1.416 1.00 0.00 C ATOM 364 C CYS A 26 0.531 -2.014 -1.580 1.00 0.00 C ATOM 365 O CYS A 26 0.421 -2.520 -2.682 1.00 0.00 O ATOM 366 CB CYS A 26 0.247 0.344 -2.407 1.00 0.00 C ATOM 367 SG CYS A 26 0.843 2.045 -2.244 1.00 0.00 S ATOM 0 H CYS A 26 2.625 0.058 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 26 0.786 -0.283 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.406 -0.011 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.826 0.305 -2.219 1.00 0.00 H new ATOM 372 N VAL A 27 0.262 -2.685 -0.489 1.00 0.00 N ATOM 373 CA VAL A 27 -0.192 -4.111 -0.569 1.00 0.00 C ATOM 374 C VAL A 27 -1.720 -4.176 -0.432 1.00 0.00 C ATOM 375 O VAL A 27 -2.359 -3.206 -0.067 1.00 0.00 O ATOM 376 CB VAL A 27 0.489 -4.837 0.605 1.00 0.00 C ATOM 377 CG1 VAL A 27 0.486 -6.346 0.344 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.941 -4.360 0.761 1.00 0.00 C ATOM 0 H VAL A 27 0.337 -2.308 0.456 1.00 0.00 H new ATOM 0 HA VAL A 27 0.071 -4.571 -1.521 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.061 -4.614 1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.968 -6.860 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.542 -6.697 0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.029 -6.557 -0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.408 -4.883 1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.494 -4.571 -0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.953 -3.287 0.953 1.00 0.00 H new ATOM 388 N LEU A 28 -2.311 -5.310 -0.726 1.00 0.00 N ATOM 389 CA LEU A 28 -3.800 -5.435 -0.619 1.00 0.00 C ATOM 390 C LEU A 28 -4.245 -5.360 0.849 1.00 0.00 C ATOM 391 O LEU A 28 -3.693 -6.019 1.711 1.00 0.00 O ATOM 392 CB LEU A 28 -4.136 -6.805 -1.215 1.00 0.00 C ATOM 393 CG LEU A 28 -5.641 -7.073 -1.079 1.00 0.00 C ATOM 394 CD1 LEU A 28 -6.270 -7.188 -2.469 1.00 0.00 C ATOM 395 CD2 LEU A 28 -5.861 -8.378 -0.306 1.00 0.00 C ATOM 0 H LEU A 28 -1.827 -6.153 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.313 -4.628 -1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.844 -6.837 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.570 -7.584 -0.703 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.108 -6.249 -0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.339 -7.378 -2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.116 -6.258 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.804 -8.010 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.930 -8.568 -0.210 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.393 -9.203 -0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.417 -8.293 0.686 1.00 0.00 H new ATOM 407 N ALA A 29 -5.244 -4.561 1.129 1.00 0.00 N ATOM 408 CA ALA A 29 -5.742 -4.428 2.532 1.00 0.00 C ATOM 409 C ALA A 29 -6.822 -5.479 2.827 1.00 0.00 C ATOM 410 O ALA A 29 -7.301 -6.160 1.938 1.00 0.00 O ATOM 411 CB ALA A 29 -6.338 -3.020 2.606 1.00 0.00 C ATOM 0 H ALA A 29 -5.739 -3.992 0.442 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.948 -4.581 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.728 -2.842 3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.565 -2.285 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.147 -2.929 1.881 1.00 0.00 H new ATOM 417 N GLY A 30 -7.210 -5.605 4.073 1.00 0.00 N ATOM 418 CA GLY A 30 -8.262 -6.601 4.446 1.00 0.00 C ATOM 419 C GLY A 30 -8.937 -6.171 5.757 1.00 0.00 C ATOM 420 O GLY A 30 -8.607 -5.139 6.309 1.00 0.00 O ATOM 0 H GLY A 30 -6.841 -5.058 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.004 -6.676 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.817 -7.589 4.561 1.00 0.00 H new